Geometry & MOs

Info

ID:

449136

PubChem CID:

135296272

Reduced:

SF3N3O3H18C24 (1)

Stoich.:

AB3C3D3E18F24 (1)

Weight, g/mol:

506.211804

ΔHf, kcal/mol:

-143.16

Dipole, Da:

5.49

IP(EA), eV:

 -9.17(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-[(3R,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol

Drug info:

PubChemData

Smile

C1[C@@H]2C1[C@@H](N3C2=NC4=C3C=C(C(=C4)F)C5=CC=C(C=C5)S(=O)(=O)N)C6=CC=CC=C6OC(F)F

DOS

IR

Vibrations